2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

C21H21F3N4O — CID 166151445

IUPAC2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h2-3,6-9,11,14,29H,4-5,10,12H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyGYXKWVJXYABBJD-CQSZACIVSA-N
MW402.42 g/mol
LogP4.53
Rot. Bonds3

About 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 166151445) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID166151445
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIInChI=1S/C21H21F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h2-3,6-9,11,14,29H,4-5,10,12H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyGYXKWVJXYABBJD-CQSZACIVSA-N
XLogP4.53
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol (CID 166151445) is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1.
What is the InChIKey of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is GYXKWVJXYABBJD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h2-3,6-9,11,14,29H,4-5,10,12H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 402.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166151445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).